Try beta.chemspider
2-[5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]propanoic acid
Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)C(C)C(=O)O
InChI=1S/C16H16ClNO3/c1-9-8-13(10(2)16(20)21)18(3)14(9)15(19)11-4-6-12(17)7-5-11/h4-8,10H,1-3H3,(H,20,21)
IBQAJEYJKSRNHK-UHFFFAOYSA-N
CSID:171483, http://www.chemspider.com/Chemical-Structure.171483.html (accessed 08:59, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.16 (Adapted Stein & Brown method) Melting Pt (deg C): 182.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 22.63 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.356E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -10.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6084 Biowin2 (Non-Linear Model) : 0.1187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5093 (weeks-months) Biowin4 (Primary Survey Model) : 3.4675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1812 Biowin6 (MITI Non-Linear Model): 0.0341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8607 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 14.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 41.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.4143 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 705.1 Log Koc: 2.848 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 6.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.646E+009 hours (6.858E+007 days) Half-Life from Model Lake : 1.796E+010 hours (7.482E+008 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.21e-006 1.27 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.85e+003 hr
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